2-[(2,6-dichlorophenyl)methyl]-4-hydroxy-N-[3-(1H-pyrazol-1-yl)propyl]pyrimidine-5-carboxamide

• ChemBase编号: 315048
• 分子式: C18H17Cl2N5O2
• 平均质量: 406.26588
• 单一同位素质量: 405.07593017
• SMILES: c1(c(nc(nc1)Cc1c(Cl)cccc1Cl)O)C(=O)NCCCn1nccc1
• Canonical SMILES: O=C(c1cnc(nc1O)Cc1c(Cl)cccc1Cl)NCCCn1cccn1
• InChI: InChI=1S/C18H17Cl2N5O2/c19-14-4-1-5-15(20)12(14)10-16-22-11-13(18(27)24-16)17(26)21-6-2-8-25-9-3-7-23-25/h1,3-5,7,9,11H,2,6,8,10H2,(H,21,26)(H,22,24,27)
• InChIKey: AINLLVKXPGSYDQ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-[(2,6-dichlorophenyl)methyl]-4-hydroxy-N-[3-(1H-pyrazol-1-yl)propyl]pyrimidine-5-carboxamide
• IUPAC传统名: 2-[(2,6-dichlorophenyl)methyl]-4-hydroxy-N-[3-(pyrazol-1-yl)propyl]pyrimidine-5-carboxamide
• 别名: 2-(2,6-dichlorobenzyl)-4-hydroxy-N-[3-(1H-pyrazol-1-yl)propyl]pyrimidine-5-carboxamide

理论计算性质

JChem

• Acid pKa: 10.863091
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): 3.7097716
• LogD (pH = 7.4): 3.7097633
• Log P: 3.7099102
• 摩尔折射率: 115.8055 cm^3
• 极化性: 39.110237 Å^3
• 极化表面积: 92.93 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 2
• Log P: 2.87
• LOG S: -4.61
• 极化表面积: 92.93 Å^2
• 可自由旋转的化学键: 7